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ChEMBL query Compound clustering Dice similarity Ligand-based screening Lipinski's rule of five MACCS fingerprint Machine learning Maximum common substructure
  1. Workflow
    W4_Similarity_search
    Similarity search Tanimoto similarity Dice similarity
    +4
    In virtual screening (VS), compounds similar to known ligands of a target under investigation often build the starting point for …
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W4_Similarity_search
    1
    tymsk3891
  2. Workflow
    TeachOpenCADD_reconfigured_with_KNIME_4.5
    ChEMBL query PDB query Molecular filtering
    +7
    What is this? This is TeachOpenCADD KNIME (v1.0.3) reconfigured with KNIME 4.5. - Replaced deprecated nodes. - Adopted Workflow R…
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > TeachOpenCADD_reconfigured_with_KNIME_4.5
    0
    tymsk3891